tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate

C19H18F3N3O6S — CID 176714163

IUPACtert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate
SMILESCOc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1C#N)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C19H18F3N3O6S/c1-18(2,3)30-17(26)25-8-12-11-6-15(29-4)10(7-23)5-14(11)24-16(13(12)9-25)31-32(27,28)19(20,21)22/h5-6H,8-9H2,1-4H3
InChIKeyDJLGGADYCVSBOI-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate

tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate (PubChem CID 176714163) has the molecular formula C19H18F3N3O6S and a molecular weight of 473.43 g/mol. Its IUPAC name is tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate
PubChem CID176714163
Molecular FormulaC19H18F3N3O6S
Molecular Weight473.43 g/mol
Exact Mass473.09
IUPAC Nametert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate
SMILESCOc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1C#N)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C19H18F3N3O6S/c1-18(2,3)30-17(26)25-8-12-11-6-15(29-4)10(7-23)5-14(11)24-16(13(12)9-25)31-32(27,28)19(20,21)22/h5-6H,8-9H2,1-4H3
InChIKeyDJLGGADYCVSBOI-UHFFFAOYSA-N
XLogP3.59
TPSA118.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate
CID 176714115
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 171847795
[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde
CID 176714114
tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145004659
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
CID 175714476
tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 23160590
tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 86727084
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 86657082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate (CID 176714163) is tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate is COc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1C#N)CN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate?
The InChIKey is DJLGGADYCVSBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O6S/c1-18(2,3)30-17(26)25-8-12-11-6-15(29-4)10(7-23)5-14(11)24-16(13(12)9-25)31-32(27,28)19(20,21)22/h5-6H,8-9H2,1-4H3.
What are the key properties of tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate?
tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate has a molecular weight of 473.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate is sourced from PubChem (CID 176714163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).